CID 2043451

618432-36-3

Structural Information

Molecular Formula
C22H15BrN4O3S
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Br)C5=CC=NC=C5
InChI
InChI=1S/C22H15BrN4O3S/c23-16-2-4-17(5-3-16)27-21(14-7-9-24-10-8-14)25-26-22(27)31-12-18(28)15-1-6-19-20(11-15)30-13-29-19/h1-11H,12-13H2
InChIKey
DKRNYCIXQMKGBE-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.00482 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.01210 198.2
[M+Na]+ 516.99404 211.0
[M-H]- 492.99754 211.7
[M+NH4]+ 512.03864 206.9
[M+K]+ 532.96798 201.4
[M+H-H2O]+ 477.00208 197.4
[M+HCOO]- 539.00302 209.6
[M+CH3COO]- 553.01867 209.8
[M+Na-2H]- 514.97949 198.4
[M]+ 494.00427 222.0
[M]- 494.00537 222.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.